CID 161459011

C51H41B2BrN12O5 — CID 161459011

IUPAC—
SMILESCOCc1cccc2[nH]c(-c3nn(C)c4ncc(-c5cncc6ccccc56)cc34)nc12.OB(O)c1cncc2ccccc12.[B]C(=O)n1c(-c2nn(C)c3ncc(Br)cc23)nc2c(COC)cccc21
InChIInChI=1S/C25H20N6O.C17H13BBrN5O2.C9H8BNO2/c1-31-25-19(10-17(12-27-25)20-13-26-11-15-6-3-4-8-18(15)20)23(30-31)24-28-21-9-5-7-16(14-32-2)22(21)29-24;1-23-15-11(6-10(19)7-20-15)14(22-23)16-21-13-9(8-26-2)4-3-5-12(13)24(16)17(18)25;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h3-13H,14H2,1-2H3,(H,28,29);3-7H,8H2,1-2H3;1-6,12-13H
InChIKeyRUGIFYXXECGHPO-UHFFFAOYSA-N
MW1003.50 g/mol
LogP7.82
Rot. Bonds8

About CID 161459011

CID 161459011 (PubChem CID 161459011) has the molecular formula C51H41B2BrN12O5 and a molecular weight of 1003.50 g/mol.

Molecular Properties

Compound NameCID 161459011
PubChem CID161459011
Molecular FormulaC51H41B2BrN12O5
Molecular Weight1003.50 g/mol
Exact Mass1002.27
IUPAC Name—
SMILESCOCc1cccc2[nH]c(-c3nn(C)c4ncc(-c5cncc6ccccc56)cc34)nc12.OB(O)c1cncc2ccccc12.[B]C(=O)n1c(-c2nn(C)c3ncc(Br)cc23)nc2c(COC)cccc21
InChIInChI=1S/C25H20N6O.C17H13BBrN5O2.C9H8BNO2/c1-31-25-19(10-17(12-27-25)20-13-26-11-15-6-3-4-8-18(15)20)23(30-31)24-28-21-9-5-7-16(14-32-2)22(21)29-24;1-23-15-11(6-10(19)7-20-15)14(22-23)16-21-13-9(8-26-2)4-3-5-12(13)24(16)17(18)25;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h3-13H,14H2,1-2H3,(H,28,29);3-7H,8H2,1-2H3;1-6,12-13H
InChIKeyRUGIFYXXECGHPO-UHFFFAOYSA-N
XLogP7.82
TPSA209.69 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.50
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161459011?
The IUPAC name of CID 161459011 (CID 161459011) is not available.
What is the SMILES notation for CID 161459011?
The canonical SMILES for CID 161459011 is COCc1cccc2[nH]c(-c3nn(C)c4ncc(-c5cncc6ccccc56)cc34)nc12.OB(O)c1cncc2ccccc12.[B]C(=O)n1c(-c2nn(C)c3ncc(Br)cc23)nc2c(COC)cccc21.
What is the InChIKey of CID 161459011?
The InChIKey is RUGIFYXXECGHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O.C17H13BBrN5O2.C9H8BNO2/c1-31-25-19(10-17(12-27-25)20-13-26-11-15-6-3-4-8-18(15)20)23(30-31)24-28-21-9-5-7-16(14-32-2)22(21)29-24;1-23-15-11(6-10(19)7-20-15)14(22-23)16-21-13-9(8-26-2)4-3-5-12(13)24(16)17(18)25;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h3-13H,14H2,1-2H3,(H,28,29);3-7H,8H2,1-2H3;1-6,12-13H.
What are the key properties of CID 161459011?
CID 161459011 has a molecular weight of 1003.50 g/mol, XLogP of 7.82, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161459011 is sourced from PubChem (CID 161459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).